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Gelsemine

CAT: 0127-BUP13233-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13233-01Size:5 mg
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CAS Number
509-15-9
Synonyms
Gelsemin
Purity
=98%
Smiles
[H][C@@]12C[C@@]3([H])OCC1[C@@]1([H])N(C)C[C@]2(C=C)[C@@]1([H])[C@@]31C(=O)Nc2ccccc12

Chemical Information

Gelsemine

gelsemine has been reported in Gelsemium elegans and Gelsemium sempervirens with data available.

CAS Number509-15-9
PubChem CID5390854
IUPAC Name(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
Molecular FormulaC20H22N2O2
Molecular Weight322.4
XLogP1.8
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity635
SMILES
CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C
InChI
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1
InChIKey
NFYYATWFXNPTRM-QJICHLCESA-N
Chemical Structure
2D Structure
2D structure of Gelsemine
CAS: 509-15-9
CID: 5390854
Formula: C20H22N2O2
MW: 322.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass322.168127949
Monoisotopic Mass322.168127949
Topological Polar Surface Area41.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
451125-01Gelsemine
HY-N0388RGelsemine (Standard)
KBA30633-01Gelsemine hydrochloride

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